The present invention concerns a method of establishing synthesis paths in a multiplicity of potentially interlinkable reactions. In the chemical industry, for carrying out a method or for improving methods, the man skilled in the art is frequently confronted with the problem of having to produce given products or intermediate products without those products being commercially available readily and rapidly or of the desired quality.
In the case of a large number of the chemical substances which are known in the meantime however the man skilled in the art is in no way familiar with the conceivable ways of synthesising any given product. Admittedly, in some circumstances there are reference works in which it is possible to find information about the manufacture of a given product, but in that respect it is completely unknown whether the way in question is also a meaningful one in a practical context, in particular whether it is economically meaningful, and what disadvantages it possibly entails. In addition it is often not possible for the man skilled in the art to foresee which possible consequential reactions can take place when he has manufactured a given product, even if this may involve a by-product or waste product.
The present invention seeks to afford a remedy there insofar as if required it affords the man skilled in the art a complete overview over all conceivable or known synthesis paths which can result in a given product or which can start from an educt. In this respect that product may also be only an intermediate product for further chemical reactions, which intermediate product however is not readily available.
In consideration of that state of the art the object of the present invention is to provide a method of establishing synthesis paths, which substantially automatically furnishes a chain or also a branched network or a tree of various reactions, from which all synthesis paths known in the stored system can be directly read off or represented, which result in a given product or which start from a predetermined educt.
In accordance with the invention therefore both all conceivable educts and products and also all reactions from said educts and products are carefully acquired and encoded, that is to say stored with a unique designation or identification. On the basis of encoded storage both of the potential products and educts and also the corresponding reactions, in a first review of the database all reactions are acquired, in which for example the selected product appears on the product side. Those reactions also include references to or codes in respect of the corresponding educt or educts which are sought in a next following review step as products of other reaction equations. For that purpose also once again the reactions and the educts involved therein are ascertained, so that a stepwise procedure involves progressively acquiring educts whose reaction results in intermediate products which once again in a reaction with other products or other intermediate products ultimately result in the product being sought. As in general terms reactions between certainly different combinations of educts can result in one and the same product, there is in general a branched network or a tree structure of reactions, wherein the root is formed by the product being sought (or educt) and the branches and twigs of the tree structure correspond to products or intermediate products while all branching points and connections correspond to reactions.
In that way the result obtained is at least one but generally a plurality of reaction chains which in addition are heavily networked with each other, which means that it is possible to change from one reaction chain to another in order to arrive at the selected product. Under some circumstances that can be desirable if there is a wish to avoid undesired intermediate products along a given first reaction chain or if that appears to be expedient for other reasons, as will be still more clearly apparent from the preferred embodiments and the illustration of an example.
Desirably the reactions are stored in encoded fashion in such a way that their code also includes the codes of the products and educts involved in the reaction. In that way it is possible to read off directly at the reactions or the encodings of the reactions, which educts and products are involved therein. That makes it easier in particular to acquire all reactions in which for example a given product (or educt) is involved. The reactions then only need to be investigated to ascertain whether for example on their product side they include the encoding of the product in question. If yes, then the reaction is part of a desired reaction chain, if no, it can be rejected for the intended situation.
It is also desirable if allocated to the reactions and/or the educts or products are a respective one or also a plurality of evaluation parameters which, by setting a selection criterion for the parameter value, make it possible to implement a selection to the effect of whether the parameter for a reaction or a product falls below or rises above a predetermined parameter value (possibly also a predetermined sum or a product of parameter values). When representing reaction chains, corresponding reactions and products which fall below or exceed a corresponding evaluation scale can each be so identified that it is possible to perceive that they have fallen below or risen above the evaluation scale, for example by coloured underlining.